4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C26H32N2S3 — CID 102292409

IUPAC4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3sccc3CCCCCC)c3nsnc23)c1
InChIInChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-17-23(30-18-19)21-13-14-22(25-24(21)27-31-28-25)26-20(15-16-29-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyRMFMKVLJGQNVHS-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds12

About 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 102292409) has the molecular formula C26H32N2S3 and a molecular weight of 468.76 g/mol. Its IUPAC name is 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID102292409
Molecular FormulaC26H32N2S3
Molecular Weight468.76 g/mol
Exact Mass468.17
IUPAC Name4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3sccc3CCCCCC)c3nsnc23)c1
InChIInChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-17-23(30-18-19)21-13-14-22(25-24(21)27-31-28-25)26-20(15-16-29-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyRMFMKVLJGQNVHS-UHFFFAOYSA-N
XLogP9.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 132579161
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
2,3-dioctyl-5,8-bis(3-octylthiophen-2-yl)quinoxaline
CID 141269539
3-hexyl-2-[4-hexyl-5-[5-[5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 59515123
2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
CID 102433734
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
3-hexyl-2-[2-(3-hexylthiophen-2-yl)phenyl]thiophene
CID 141412615

Frequently Asked Questions

What is the IUPAC name of 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 102292409) is 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1csc(-c2ccc(-c3sccc3CCCCCC)c3nsnc23)c1.
What is the InChIKey of 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is RMFMKVLJGQNVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-17-23(30-18-19)21-13-14-22(25-24(21)27-31-28-25)26-20(15-16-29-26)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 468.76 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 102292409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).